Study on the absorption spectra and electron paramagnetic resonance g factors of RbNiCl3 single crystal

According to the double-spin-orbit coupling approach and complete diagonalizing (energy matrix) method, the optical absorption spectra and electron paramagnetic resonance g factors (g|| and gperpendicular) were calculated. The contributions from both the central transitional metal ion (Ni2+) and the ligand (Cl-) have been taken into account, and the calculated results are in good agreement with experimental results. In the calculation, the relation between optical absorption spectra, paramagnetic g factors and the bond angle θ of Ni2+ center in RbNiCl3 has been established. The bond angle θ (∼53.9o) was determined and is consistent with that of experiments, which shows the result is rational.